(Z)-N-[1-(4-chlorophenyl)ethylidene]hydroxylamine

• ChemBase ID: 41275
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: C(=N\O)(\c1ccc(cc1)Cl)/C
• Canonical SMILES: O/N=C(\c1ccc(cc1)Cl)/C
• InChI: InChI=1S/C8H8ClNO/c1-6(10-11)7-2-4-8(9)5-3-7/h2-5,11H,1H3/b10-6-
• InChIKey: KAXTWDXRCMICEQ-POHAHGRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(4-chlorophenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(4-chlorophenyl)ethylidene]hydroxylamine
• Synonyms: 1-(4-Chlorophenyl)-1-ethanone oxime

Database IDs

• CAS Number: 1956-39-4
• MDL Number: MFCD02609517
• PubChem SID: 162046038
• PubChem CID: 5462557

CALCULATED PROPERTIES

• Acid pKa: 8.025541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1430633
• LogD (pH = 7.4): 2.0525348
• Log P: 2.1444178
• Molar Refractivity: 45.0873 cm^3
• Polarizability: 17.288464 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%